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{
"id": "mp-1096438",
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{
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"formula_full": "Li8 Cu4 Si6 O20",
"formula_reduced": "Li4Cu2Si3O10",
"formula_anonymous": "A2B3C4D10",
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},
{
"id": "mp-1102988",
"created_at": "2022-09-04T14:48:09.414850Z",
"structure_string": "Cd2 S2 O8\n1.0\n2.796821 5.882556 0.000000\n-2.796821 5.882556 0.000000\n0.000000 0.602054 7.451342\nCd S O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.251478 0.251478 0.233260 S\n0.748522 0.748522 0.766740 S\n0.670363 0.670363 0.924353 O\n0.329637 0.329637 0.075647 O\n0.941621 0.941621 0.256460 O\n0.988756 0.432172 0.311722 O\n0.432172 0.988756 0.311722 O\n0.058379 0.058379 0.743540 O\n0.011244 0.567828 0.688278 O\n0.567828 0.011244 0.688278 O\n",
"nsites": 12,
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"density": 2.8238064403211944,
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"volume": 245.18575509401103,
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"formula_full": "Cd2 S2 O8",
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{
"id": "mp-1220185",
"created_at": "2022-09-04T14:48:09.428451Z",
"structure_string": "Nd4 Th4 U4 S20\n1.0\n7.479189 0.000000 0.000000\n0.000000 8.032425 0.000000\n0.000000 0.000000 12.052898\nNd Th U S\n4 4 4 20\ndirect\n0.977746 0.751969 0.931074 Nd\n0.522254 0.248031 0.431074 Nd\n0.022254 0.251969 0.568926 Nd\n0.477746 0.748031 0.068926 Nd\n0.023568 0.751120 0.574505 Th\n0.476432 0.248880 0.074505 Th\n0.976432 0.251120 0.925495 Th\n0.523568 0.748880 0.425495 Th\n0.430384 0.498069 0.755300 U\n0.069616 0.501931 0.255300 U\n0.569616 0.998069 0.744700 U\n0.930384 0.001931 0.244700 U\n0.663601 0.288152 0.652624 S\n0.836399 0.711848 0.152624 S\n0.336399 0.788152 0.847376 S\n0.163601 0.211848 0.347376 S\n0.336160 0.208986 0.851770 S\n0.163840 0.791014 0.351770 S\n0.663840 0.708986 0.648230 S\n0.836160 0.291014 0.148230 S\n0.302514 0.506232 0.535099 S\n0.197486 0.493768 0.035099 S\n0.697486 0.006232 0.964901 S\n0.802514 0.993768 0.464901 S\n0.670976 0.491674 0.936540 S\n0.829024 0.508326 0.436540 S\n0.329024 0.991674 0.563460 S\n0.170976 0.008326 0.063460 S\n0.040885 0.500657 0.750364 S\n0.459115 0.499343 0.250364 S\n0.959115 0.000657 0.749636 S\n0.540885 0.999343 0.249636 S\n",
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"density": 7.1057996534843015,
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"volume": 724.0901979946565,
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"formula_full": "Nd4 Th4 U4 S20",
"formula_reduced": "NdThUS5",
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"spacegroup": 19
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{
"id": "mp-1186435",
"created_at": "2022-09-04T14:48:09.522322Z",
"structure_string": "Pm2 Al1 Ga1\n1.0\n0.000000 3.692397 3.692397\n3.692397 0.000000 3.692397\n3.692397 3.692397 0.000000\nPm Al Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n",
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"volume": 100.68277198552772,
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"formula_full": "Pm2 Al1 Ga1",
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"spacegroup": 225
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{
"id": "mp-23472",
"created_at": "2022-09-04T14:48:09.536519Z",
"structure_string": "Re1 Ag2 Cl6\n1.0\n6.326104 -3.368188 0.000000\n6.326104 3.368188 0.000000\n4.532789 0.000000 5.551405\nRe Ag Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Re\n0.765706 0.765706 0.765706 Ag\n0.234294 0.234294 0.234294 Ag\n0.392461 0.152407 0.725191 Cl\n0.152407 0.725191 0.392461 Cl\n0.725191 0.392461 0.152407 Cl\n0.274809 0.607539 0.847593 Cl\n0.847593 0.274809 0.607539 Cl\n0.607539 0.847593 0.274809 Cl\n",
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"formula_full": "Re1 Ag2 Cl6",
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{
"id": "mp-1395354",
"created_at": "2022-09-04T14:48:10.749647Z",
"structure_string": "Ti4 Al2 O8\n1.0\n-2.718048 2.718048 5.214061\n2.718048 -2.718048 5.214061\n2.718048 2.718048 -5.214061\nTi Al O\n4 2 8\ndirect\n0.875000 0.125000 0.750000 Ti\n0.375000 0.125000 0.250000 Ti\n0.875000 0.625000 0.750000 Ti\n0.875000 0.125000 0.250000 Ti\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.499539 0.912260 0.966949 O\n0.945311 0.532590 0.033051 O\n0.250461 0.337740 0.533051 O\n0.804689 0.717410 0.466949 O\n0.662260 0.195311 0.912721 O\n0.282590 0.749539 0.087279 O\n0.467410 0.500461 0.412721 O\n0.087740 0.054689 0.587279 O\n",
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"formula_full": "Ti4 Al2 O8",
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{
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"structure_string": "Ce16 Se32\n1.0\n8.658823 -10.575628 0.000000\n8.658823 10.575628 0.000000\n0.000000 0.000000 23.503536\nCe Se\n16 32\ndirect\n0.187951 0.587052 0.319120 Ce\n0.587052 0.187951 0.680880 Ce\n0.812049 0.412948 0.319120 Ce\n0.412948 0.812049 0.680880 Ce\n0.312028 0.909610 0.183809 Ce\n0.909610 0.312028 0.816191 Ce\n0.687972 0.090390 0.183809 Ce\n0.090390 0.687972 0.816191 Ce\n0.338439 0.661561 0.500000 Ce\n0.661561 0.338439 0.500000 Ce\n0.500000 0.500000 0.365708 Ce\n0.500000 0.500000 0.634292 Ce\n0.000000 0.000000 0.139716 Ce\n0.000000 0.000000 0.860284 Ce\n0.160281 0.839719 0.000000 Ce\n0.839719 0.160281 0.000000 Ce\n0.000000 0.500000 0.285201 Se\n0.500000 0.000000 0.714799 Se\n0.253203 0.747582 0.251337 Se\n0.747582 0.253203 0.748663 Se\n0.746797 0.252418 0.251337 Se\n0.252418 0.746797 0.748663 Se\n0.177420 0.641413 0.429662 Se\n0.641413 0.177420 0.570338 Se\n0.822580 0.358587 0.429662 Se\n0.358587 0.822580 0.570338 Se\n0.323874 0.467917 0.307529 Se\n0.467917 0.323874 0.692471 Se\n0.676126 0.532083 0.307529 Se\n0.532083 0.676126 0.692471 Se\n0.318858 0.858563 0.071992 Se\n0.858563 0.318858 0.928008 Se\n0.681142 0.141437 0.071992 Se\n0.141437 0.681142 0.928008 Se\n0.174513 0.026060 0.199195 Se\n0.026060 0.174513 0.800805 Se\n0.825487 0.973940 0.199195 Se\n0.973940 0.825487 0.800805 Se\n0.497152 0.663529 0.430328 Se\n0.663529 0.497152 0.569672 Se\n0.502848 0.336471 0.430328 Se\n0.336471 0.502848 0.569672 Se\n0.500000 0.000000 0.216946 Se\n0.000000 0.500000 0.783054 Se\n0.993226 0.161929 0.073801 Se\n0.161929 0.993226 0.926199 Se\n0.006774 0.838071 0.073801 Se\n0.838071 0.006774 0.926199 Se\n",
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{
"id": "mp-1205695",
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{
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"structure_string": "Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32\n1.0\n5.393147 0.000000 0.000000\n0.000000 5.462047 -0.008238\n0.000000 -0.037720 31.579618\nSr Ca Y Cu Bi Pb O\n8 2 2 8 4 4 32\ndirect\n0.463267 0.755459 0.360611 Sr\n0.038033 0.753228 0.638191 Sr\n0.463267 0.744541 0.139389 Sr\n0.038033 0.746772 0.861809 Sr\n0.536733 0.244541 0.639389 Sr\n0.961967 0.246772 0.361809 Sr\n0.536733 0.255459 0.860611 Sr\n0.961967 0.253228 0.138191 Sr\n0.464334 0.750000 0.250000 Ca\n0.535666 0.250000 0.750000 Ca\n0.036044 0.750000 0.750000 Y\n0.963956 0.250000 0.250000 Y\n0.961418 0.750470 0.302774 Cu\n0.538691 0.751153 0.695217 Cu\n0.961418 0.749530 0.197226 Cu\n0.538691 0.748847 0.804783 Cu\n0.038582 0.249530 0.697226 Cu\n0.461309 0.248847 0.304783 Cu\n0.038582 0.250470 0.802774 Cu\n0.461309 0.251153 0.195217 Cu\n0.000938 0.273217 0.553832 Bi\n0.000938 0.226783 0.946168 Bi\n0.999062 0.726783 0.446168 Bi\n0.999062 0.773217 0.053832 Bi\n0.486437 0.260893 0.447120 Pb\n0.486437 0.239107 0.052880 Pb\n0.513563 0.739107 0.552880 Pb\n0.513563 0.760893 0.947120 Pb\n0.723685 0.011716 0.296194 O\n0.785274 0.004253 0.703816 O\n0.723685 0.488284 0.203806 O\n0.785274 0.495747 0.796184 O\n0.276315 0.988284 0.703806 O\n0.214726 0.995747 0.296184 O\n0.276315 0.511716 0.796194 O\n0.214726 0.504253 0.203816 O\n0.454161 0.214643 0.377516 O\n0.051668 0.214150 0.619565 O\n0.454161 0.285357 0.122484 O\n0.051668 0.285850 0.880435 O\n0.545839 0.785357 0.622484 O\n0.948332 0.785850 0.380435 O\n0.545839 0.714643 0.877516 O\n0.948332 0.714150 0.119565 O\n0.612623 0.167472 0.938712 O\n0.909612 0.150036 0.059401 O\n0.612623 0.332528 0.561288 O\n0.909612 0.349964 0.440599 O\n0.387377 0.832528 0.061288 O\n0.090388 0.849964 0.940599 O\n0.387377 0.667472 0.438712 O\n0.090388 0.650036 0.559401 O\n0.197851 0.486905 0.299562 O\n0.292373 0.496288 0.700294 O\n0.197851 0.013095 0.200438 O\n0.292373 0.003712 0.799706 O\n0.802149 0.513095 0.700438 O\n0.707627 0.503712 0.299706 O\n0.802149 0.986905 0.799562 O\n0.707627 0.996288 0.200294 O\n",
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Ca-Cu-O-Pb-Sr-Y",
"density": 6.504642892556258,
"density_atomic": 0.06449818144424002,
"volume": 930.2587864724716,
"volume_molar": 9.336915592273346,
"formula_full": "Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32",
"formula_reduced": "Sr4CaYCu4Bi2(PbO8)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -380.9850128,
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"energy_uncorrected": -359.0010128,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.1320594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.497000Z",
"spacegroup": 13
},
{
"id": "mp-866172",
"created_at": "2022-09-04T14:48:09.450239Z",
"structure_string": "Ho1 Mg3\n1.0\n0.000000 3.653293 3.653293\n3.653293 0.000000 3.653293\n3.653293 3.653293 0.000000\nHo Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ho-Mg",
"density": 4.05004825754861,
"density_atomic": 0.04101818896445659,
"volume": 97.5177135067107,
"volume_molar": 14.681634933269127,
"formula_full": "Ho1 Mg3",
"formula_reduced": "HoMg3",
"formula_anonymous": "AB3",
"energy": -9.64382584,
"energy_per_atom": -2.41095646,
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"energy_uncorrected": -9.64382584,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:32.637000Z",
"spacegroup": 225
},
{
"id": "mp-1638522",
"created_at": "2022-09-04T14:48:09.452449Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n-0.002590 0.002940 4.700013\n5.723590 -0.022955 -0.003759\n-0.032317 8.071999 0.005473\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.088623 0.002317 0.438756 Li\n0.588737 0.498241 0.561167 Li\n0.513660 0.498927 0.023047 Fe\n0.014523 0.000968 0.977109 Fe\n0.591478 0.997531 0.226863 P\n0.091073 0.502471 0.773147 P\n0.579700 0.137901 0.785483 H\n0.077331 0.362073 0.213785 H\n0.070165 0.633415 0.211643 H\n0.569843 0.866703 0.788759 H\n0.262764 0.000702 0.213827 O\n0.762342 0.498736 0.786288 O\n0.684478 0.004391 0.408654 O\n0.184862 0.495618 0.591368 O\n0.702098 0.999153 0.776252 O\n0.201114 0.500268 0.223388 O\n0.726675 0.207419 0.126727 O\n0.225661 0.293226 0.873644 O\n0.217833 0.724307 0.865124 O\n0.718237 0.775633 0.134966 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-H-Li-O-P",
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"density_atomic": 0.09210615104564121,
"volume": 217.1407639223729,
"volume_molar": 6.538261225372297,
"formula_full": "Li2 Fe2 P2 H4 O10",
"formula_reduced": "LiFePH2O5",
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"updated_at": "2021-11-28T01:38:26.357000Z",
"spacegroup": 4
}
]
}